Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
Vijay Gopal Chilkuri, Frank Neese
Abstract
. Finally, we comment on the size-inconsistency error for the three many-particle representations and compare it with the error in the total energy. The implication for selected CI implementations with any of the three many-particle representations is discussed.
Topics & Concepts
ExtrapolationBenchmark (surveying)Wave functionSlater determinantConfiguration interactionSet (abstract data type)Convergence (economics)Computer scienceLimit (mathematics)Function (biology)Ground stateFull configuration interactionStatistical physicsPhysicsMathematicsQuantum mechanicsAtomic orbitalStatisticsElectronMathematical analysisMoleculeProgramming languageBiologyGeographyGeodesyEconomicsEvolutionary biologyEconomic growthAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesAdvanced NMR Techniques and Applications